4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane

C15H21BO3 — CID 56776720

IUPAC4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
SMILESC=CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H21BO3/c1-6-11-17-13-9-7-12(8-10-13)16-18-14(2,3)15(4,5)19-16/h6-10H,1,11H2,2-5H3
InChIKeyVILPUDKKKJEDSO-UHFFFAOYSA-N
MW260.14 g/mol
LogP2.55
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 56776720) has the molecular formula C15H21BO3 and a molecular weight of 260.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
PubChem CID56776720
Molecular FormulaC15H21BO3
Molecular Weight260.14 g/mol
Exact Mass260.16
IUPAC Name4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
SMILESC=CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H21BO3/c1-6-11-17-13-9-7-12(8-10-13)16-18-14(2,3)15(4,5)19-16/h6-10H,1,11H2,2-5H3
InChIKeyVILPUDKKKJEDSO-UHFFFAOYSA-N
XLogP2.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane (CID 56776720) is 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane is C=CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is VILPUDKKKJEDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO3/c1-6-11-17-13-9-7-12(8-10-13)16-18-14(2,3)15(4,5)19-16/h6-10H,1,11H2,2-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 260.14 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-prop-2-enoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 56776720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).